(E)-3-((2-chloro-6-methoxy-4-((3-oxobenzo[d]thiazolo[3,2-a]imidazol-2(3H)-ylidene)methyl)phenoxy)methyl)benzoic acid

ID: ALA4521019

PubChem CID: 1000640

Max Phase: Preclinical

Molecular Formula: C25H17ClN2O5S

Molecular Weight: 492.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C25H17ClN2O5S/c1-32-20-11-15(10-17(26)22(20)33-13-14-5-4-6-16(9-14)24(30)31)12-21-23(29)28-19-8-3-2-7-18(19)27-25(28)34-21/h2-12H,13H2,1H3,(H,30,31)/b21-12+

Standard InChI Key:  ARGGFLYGOMIFDV-CIAFOILYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521019

   3-[[2-chloro-6-methoxy-4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 492.94

Molecular Weight (Monoisotopic): 492.0547

AlogP: 4.40

#Rotatable Bonds: 6

Polar Surface Area: 90.13

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.02

CX Basic pKa: ┄

CX LogP: 5.35

CX LogD: 2.20

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.31

References

1. Ge L, Li KS, Li MM, Xiao P, Hou XB, Chen X, Liu HD, Lin A, Yu X, Ren GJ, Fang H, Sun JP..  (2016)  Identification of a benzo imidazole thiazole derivative as the specific irreversible inhibitor of protein tyrosine phosphatase.,  26  (19): [PMID:27554446] [10.1016/j.bmcl.2016.08.024]

Source

Source(1):

• Scientific Literature